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采用HF方法和密度泛函理论的B3LYP法计算23种卤代酚类化合物的结构参数,再用多元逐步回归法建立相应的QSAR模型以资对比。所建HF模型的相关系数R=0.787,标准误差Se=0.50795;B3LYP模型的相关系数R=0.908,标准误差Se=0.34828。结果证明B3LYP法的拟合效果比HF方法较精密,可望在QSAR研究中发挥重要作用。QSAR模型证明化合物的最高占据轨道能量E_(HOMO)和偶极矩μ是影响卤代酚类化合物抗菌活性的主要因素。E_(HOMO)和μ越大,抗菌活性logPC也越大。模型深化卤代酚类化合物毒性机理的认识,为卤代酚类化合物的生态风险评价提供了较好的数学模型。
The structure parameters of 23 kinds of halogenated phenolic compounds were calculated by HF method and B3LYP method of density functional theory. Then the corresponding QSAR model was established by multiple stepwise regression method for comparison. The correlation coefficient R = 0.787 and standard error Se = 0.50795 for HF model; correlation coefficient R = 0.908 and standard error Se = 0.34828 for B3LYP model. The results show that the fitting effect of B3LYP method is more precise than that of HF method and it is expected to play an important role in the study of QSAR. The QSAR model proves that the highest occupied molecular orbital energy (HOMO) and the dipole moment (μ) of the compounds are the main factors affecting the antimicrobial activity of the halogenated phenolic compounds. The larger E_ (HOMO) and μ, the greater the antimicrobial activity logPC. The model deepens the understanding of the toxicity mechanism of halogenated phenolic compounds and provides a good mathematical model for the ecological risk assessment of halogenated phenolic compounds.